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

C17H25N7OS — CID 139694731

IUPACN-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
SMILESCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1
InChIInChI=1S/C17H25N7OS/c1-3-5-6-8-20-16(18)24-17-23-13(11-26-17)15-19-9-7-12(22-15)10-21-14(25)4-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,21,25)(H3,18,20,23,24)
InChIKeyRRUHGXACJKARPV-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.54
Rot. Bonds9

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

N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 139694731) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
PubChem CID139694731
Molecular FormulaC17H25N7OS
Molecular Weight375.50 g/mol
Exact Mass375.18
IUPAC NameN-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
SMILESCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1
InChIInChI=1S/C17H25N7OS/c1-3-5-6-8-20-16(18)24-17-23-13(11-26-17)15-19-9-7-12(22-15)10-21-14(25)4-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,21,25)(H3,18,20,23,24)
InChIKeyRRUHGXACJKARPV-UHFFFAOYSA-N
XLogP2.54
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.54
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'}

Analyze N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide (CID 139694731) is N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide is CCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1.
What is the InChIKey of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is RRUHGXACJKARPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS/c1-3-5-6-8-20-16(18)24-17-23-13(11-26-17)15-19-9-7-12(22-15)10-21-14(25)4-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,21,25)(H3,18,20,23,24).
What are the key properties of N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
N-[[2-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 375.50 g/mol, XLogP of 2.54, 9 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]propanamide is sourced from PubChem (CID 139694731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).