[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate

C23H27N5O4S2 — CID 144991465

IUPAC[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate
SMILESCc1cccc(Cc2csc(C(=O)c3cncnc3NCC3CC[C@@H](COS(N)(=O)=O)C3)n2)c1
InChIInChI=1S/C23H27N5O4S2/c1-15-3-2-4-16(7-15)9-19-13-33-23(28-19)21(29)20-11-25-14-27-22(20)26-10-17-5-6-18(8-17)12-32-34(24,30)31/h2-4,7,11,13-14,17-18H,5-6,8-10,12H2,1H3,(H2,24,30,31)(H,25,26,27)/t17?,18-/m1/s1
InChIKeyGCNSWFLAVXOUNM-QRWMCTBCSA-N
MW501.63 g/mol
LogP3.11
Rot. Bonds10

About [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate

[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate (PubChem CID 144991465) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate
PubChem CID144991465
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate
SMILESCc1cccc(Cc2csc(C(=O)c3cncnc3NCC3CC[C@@H](COS(N)(=O)=O)C3)n2)c1
InChIInChI=1S/C23H27N5O4S2/c1-15-3-2-4-16(7-15)9-19-13-33-23(28-19)21(29)20-11-25-14-27-22(20)26-10-17-5-6-18(8-17)12-32-34(24,30)31/h2-4,7,11,13-14,17-18H,5-6,8-10,12H2,1H3,(H2,24,30,31)(H,25,26,27)/t17?,18-/m1/s1
InChIKeyGCNSWFLAVXOUNM-QRWMCTBCSA-N
XLogP3.11
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2R)-2-hydroxy-3-[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 129253658
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
[(1S,3S,4R)-3-fluoro-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991572
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 139354144
[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate (CID 144991465) is [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate is Cc1cccc(Cc2csc(C(=O)c3cncnc3NCC3CC[C@@H](COS(N)(=O)=O)C3)n2)c1.
What is the InChIKey of [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate?
The InChIKey is GCNSWFLAVXOUNM-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-15-3-2-4-16(7-15)9-19-13-33-23(28-19)21(29)20-11-25-14-27-22(20)26-10-17-5-6-18(8-17)12-32-34(24,30)31/h2-4,7,11,13-14,17-18H,5-6,8-10,12H2,1H3,(H2,24,30,31)(H,25,26,27)/t17?,18-/m1/s1.
What are the key properties of [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate?
[(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 501.63 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[[[5-[4-[(3-methylphenyl)methyl]-1,3-thiazole-2-carbonyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144991465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).