[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate

C23H28N10O2S — CID 122444091

IUPAC[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate
SMILESNc1nc(N2CCN(OC(=O)Nc3ccc4nc(CN5CCCCC5)[nH]c4c3)CC2)c2ncsc2n1
InChIInChI=1S/C23H28N10O2S/c24-22-29-20(19-21(30-22)36-14-25-19)32-8-10-33(11-9-32)35-23(34)26-15-4-5-16-17(12-15)28-18(27-16)13-31-6-2-1-3-7-31/h4-5,12,14H,1-3,6-11,13H2,(H,26,34)(H,27,28)(H2,24,29,30)
InChIKeyYDDWIIYGFIAWFH-UHFFFAOYSA-N
MW508.61 g/mol
LogP2.82
Rot. Bonds5

About [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate

[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate (PubChem CID 122444091) has the molecular formula C23H28N10O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Name[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate
PubChem CID122444091
Molecular FormulaC23H28N10O2S
Molecular Weight508.61 g/mol
Exact Mass508.21
IUPAC Name[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate
SMILESNc1nc(N2CCN(OC(=O)Nc3ccc4nc(CN5CCCCC5)[nH]c4c3)CC2)c2ncsc2n1
InChIInChI=1S/C23H28N10O2S/c24-22-29-20(19-21(30-22)36-14-25-19)32-8-10-33(11-9-32)35-23(34)26-15-4-5-16-17(12-15)28-18(27-16)13-31-6-2-1-3-7-31/h4-5,12,14H,1-3,6-11,13H2,(H,26,34)(H,27,28)(H2,24,29,30)
InChIKeyYDDWIIYGFIAWFH-UHFFFAOYSA-N
XLogP2.82
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 122444068
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-quinoxalin-6-ylpiperazine-1-carboxamide
CID 71572886
1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 122443877
[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate
CID 122444031
[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate
CID 122444305
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262
N-[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]cyclopropanecarboxamide
CID 166197291
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71572647
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
2-chloro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47838444

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate (CID 122444091) is [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate is Nc1nc(N2CCN(OC(=O)Nc3ccc4nc(CN5CCCCC5)[nH]c4c3)CC2)c2ncsc2n1.
What is the InChIKey of [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate?
The InChIKey is YDDWIIYGFIAWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N10O2S/c24-22-29-20(19-21(30-22)36-14-25-19)32-8-10-33(11-9-32)35-23(34)26-15-4-5-16-17(12-15)28-18(27-16)13-31-6-2-1-3-7-31/h4-5,12,14H,1-3,6-11,13H2,(H,26,34)(H,27,28)(H2,24,29,30).
What are the key properties of [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate?
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate has a molecular weight of 508.61 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 122444091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).