N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide

C16H23N7OS — CID 139694736

IUPACN-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
SMILESCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(C)=O)n2)cs1
InChIInChI=1S/C16H23N7OS/c1-3-4-5-7-19-15(17)23-16-22-13(10-25-16)14-18-8-6-12(21-14)9-20-11(2)24/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,24)(H3,17,19,22,23)
InChIKeyKJMDUMLJDSPBBD-UHFFFAOYSA-N
MW361.48 g/mol
LogP2.15
Rot. Bonds8

About N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide

N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 139694736) has the molecular formula C16H23N7OS and a molecular weight of 361.48 g/mol. Its IUPAC name is N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
PubChem CID139694736
Molecular FormulaC16H23N7OS
Molecular Weight361.48 g/mol
Exact Mass361.17
IUPAC NameN-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
SMILESCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(C)=O)n2)cs1
InChIInChI=1S/C16H23N7OS/c1-3-4-5-7-19-15(17)23-16-22-13(10-25-16)14-18-8-6-12(21-14)9-20-11(2)24/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,24)(H3,17,19,22,23)
InChIKeyKJMDUMLJDSPBBD-UHFFFAOYSA-N
XLogP2.15
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide (CID 139694736) is N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide is CCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(C)=O)n2)cs1.
What is the InChIKey of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is KJMDUMLJDSPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7OS/c1-3-4-5-7-19-15(17)23-16-22-13(10-25-16)14-18-8-6-12(21-14)9-20-11(2)24/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,24)(H3,17,19,22,23).
What are the key properties of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 361.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 139694736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).