[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone

C24H26N8OS2 — CID 154653551

IUPAC[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCc6nc[nH]c6C5)cc4s3)C2)nc1
InChIInChI=1S/C24H26N8OS2/c1-34-17-10-25-23(26-11-17)29-15-3-4-16(9-15)30-24-31-19-5-2-14(8-21(19)35-24)22(33)32-7-6-18-20(12-32)28-13-27-18/h2,5,8,10-11,13,15-16H,3-4,6-7,9,12H2,1H3,(H,27,28)(H,30,31)(H,25,26,29)/t15-,16-/m0/s1
InChIKeyWYCPNQWIYFSRRG-HOTGVXAUSA-N
MW506.66 g/mol
LogP4.17
Rot. Bonds6

About [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone

[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone (PubChem CID 154653551) has the molecular formula C24H26N8OS2 and a molecular weight of 506.66 g/mol. Its IUPAC name is [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
PubChem CID154653551
Molecular FormulaC24H26N8OS2
Molecular Weight506.66 g/mol
Exact Mass506.17
IUPAC Name[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCc6nc[nH]c6C5)cc4s3)C2)nc1
InChIInChI=1S/C24H26N8OS2/c1-34-17-10-25-23(26-11-17)29-15-3-4-16(9-15)30-24-31-19-5-2-14(8-21(19)35-24)22(33)32-7-6-18-20(12-32)28-13-27-18/h2,5,8,10-11,13,15-16H,3-4,6-7,9,12H2,1H3,(H,27,28)(H,30,31)(H,25,26,29)/t15-,16-/m0/s1
InChIKeyWYCPNQWIYFSRRG-HOTGVXAUSA-N
XLogP4.17
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone 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
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280251
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
US20230303553, Example 51
CID 169073871
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280250
2-(4-methylphenyl)-N~7~-propylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018305
N~7~-[3-(1-azepanyl)propyl]-2-phenylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018540
4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide
CID 134214733
2-[[4-(6-Amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 134214785
(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[3,2-e][1,3]benzothiazol-7-one
CID 137643225

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone (CID 154653551) is [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCc6nc[nH]c6C5)cc4s3)C2)nc1.
What is the InChIKey of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is WYCPNQWIYFSRRG-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H26N8OS2/c1-34-17-10-25-23(26-11-17)29-15-3-4-16(9-15)30-24-31-19-5-2-14(8-21(19)35-24)22(33)32-7-6-18-20(12-32)28-13-27-18/h2,5,8,10-11,13,15-16H,3-4,6-7,9,12H2,1H3,(H,27,28)(H,30,31)(H,25,26,29)/t15-,16-/m0/s1.
What are the key properties of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone?
[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 506.66 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 154653551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).