7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C27H28N6O2S2 — CID 160794250

IUPAC7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCc6c(nc[nH]c6=O)C5)cc4s3)C2)nc1
InChIInChI=1S/C27H28N6O2S2/c1-36-19-12-28-24(29-13-19)9-16-2-3-17(8-16)10-25-32-21-5-4-18(11-23(21)37-25)27(35)33-7-6-20-22(14-33)30-15-31-26(20)34/h4-5,11-13,15-17H,2-3,6-10,14H2,1H3,(H,30,31,34)/t16-,17-/m0/s1
InChIKeySCFNXMKQUNXHCO-IRXDYDNUSA-N
MW532.70 g/mol
LogP4.29
Rot. Bonds6

About 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 160794250) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID160794250
Molecular FormulaC27H28N6O2S2
Molecular Weight532.70 g/mol
Exact Mass532.17
IUPAC Name7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCc6c(nc[nH]c6=O)C5)cc4s3)C2)nc1
InChIInChI=1S/C27H28N6O2S2/c1-36-19-12-28-24(29-13-19)9-16-2-3-17(8-16)10-25-32-21-5-4-18(11-23(21)37-25)27(35)33-7-6-20-22(14-33)30-15-31-26(20)34/h4-5,11-13,15-17H,2-3,6-10,14H2,1H3,(H,30,31,34)/t16-,17-/m0/s1
InChIKeySCFNXMKQUNXHCO-IRXDYDNUSA-N
XLogP4.29
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91899090
US20230303553, Example 51
CID 169073871
2-Amino-benzothiazole-6-carboxylic acid (3-methyl-pyridin-2-yl)-amide
CID 652148
2-(6-Methylaminopyridin-3-yl)benzothiazole-6-carboxamide
CID 24804394
N-[5-[(2-tert-butylpyridine-4-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
CID 44453985
US11248001, Example 335
CID 154653453
US11603523, Example 310
CID 155002954
US20230303553, Example 23
CID 169073861
US20230303553, Example 29
CID 169073870

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 160794250) is 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCc6c(nc[nH]c6=O)C5)cc4s3)C2)nc1.
What is the InChIKey of 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SCFNXMKQUNXHCO-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-36-19-12-28-24(29-13-19)9-16-2-3-17(8-16)10-25-32-21-5-4-18(11-23(21)37-25)27(35)33-7-6-20-22(14-33)30-15-31-26(20)34/h4-5,11-13,15-17H,2-3,6-10,14H2,1H3,(H,30,31,34)/t16-,17-/m0/s1.
What are the key properties of 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 532.70 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 160794250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).