[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H24F3N5O5S3 — CID 144991670

IUPAC[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2sc(C(F)(F)F)nc21
InChIInChI=1S/C23H24F3N5O5S3/c1-11-14(20-18-16(4-5-35-20)38-22(31-18)23(24,25)26)7-17(37-11)19(32)15-8-28-10-29-21(15)30-13-3-2-12(6-13)9-36-39(27,33)34/h7-8,10,12-13,20H,2-6,9H2,1H3,(H2,27,33,34)(H,28,29,30)/t12-,13+,20?/m1/s1
InChIKeyMSDOLHGGBGBBML-OBIPXCIUSA-N
MW603.67 g/mol
LogP4.02
Rot. Bonds8

About [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144991670) has the molecular formula C23H24F3N5O5S3 and a molecular weight of 603.67 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144991670
Molecular FormulaC23H24F3N5O5S3
Molecular Weight603.67 g/mol
Exact Mass603.09
IUPAC Name[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2sc(C(F)(F)F)nc21
InChIInChI=1S/C23H24F3N5O5S3/c1-11-14(20-18-16(4-5-35-20)38-22(31-18)23(24,25)26)7-17(37-11)19(32)15-8-28-10-29-21(15)30-13-3-2-12(6-13)9-36-39(27,33)34/h7-8,10,12-13,20H,2-6,9H2,1H3,(H2,27,33,34)(H,28,29,30)/t12-,13+,20?/m1/s1
InChIKeyMSDOLHGGBGBBML-OBIPXCIUSA-N
XLogP4.02
TPSA146.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991686
[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991485
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
CID 175162507
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(1S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647734
[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 130296405
[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 138747333
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
[(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354463
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354445
[(1R,3S)-3-[[5-[5-chloro-4-(1-hydroxy-2-methylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991502

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144991670) is [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2sc(C(F)(F)F)nc21.
What is the InChIKey of [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is MSDOLHGGBGBBML-OBIPXCIUSA-N. The full InChI is InChI=1S/C23H24F3N5O5S3/c1-11-14(20-18-16(4-5-35-20)38-22(31-18)23(24,25)26)7-17(37-11)19(32)15-8-28-10-29-21(15)30-13-3-2-12(6-13)9-36-39(27,33)34/h7-8,10,12-13,20H,2-6,9H2,1H3,(H2,27,33,34)(H,28,29,30)/t12-,13+,20?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 603.67 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144991670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).