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

C18H27N7OS — CID 139694724

IUPACN-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
SMILESCCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1
InChIInChI=1S/C18H27N7OS/c1-3-5-6-7-9-21-17(19)25-18-24-14(12-27-18)16-20-10-8-13(23-16)11-22-15(26)4-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,22,26)(H3,19,21,24,25)
InChIKeyWQGFADIDSJWTBM-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.93
Rot. Bonds10

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

N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 139694724) has the molecular formula C18H27N7OS and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
PubChem CID139694724
Molecular FormulaC18H27N7OS
Molecular Weight389.53 g/mol
Exact Mass389.20
IUPAC NameN-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide
SMILESCCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1
InChIInChI=1S/C18H27N7OS/c1-3-5-6-7-9-21-17(19)25-18-24-14(12-27-18)16-20-10-8-13(23-16)11-22-15(26)4-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,22,26)(H3,19,21,24,25)
InChIKeyWQGFADIDSJWTBM-UHFFFAOYSA-N
XLogP2.93
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.93
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'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide (CID 139694724) is N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide is CCCCCC/N=C(\N)Nc1nc(-c2nccc(CNC(=O)CC)n2)cs1.
What is the InChIKey of N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is WQGFADIDSJWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7OS/c1-3-5-6-7-9-21-17(19)25-18-24-14(12-27-18)16-20-10-8-13(23-16)11-22-15(26)4-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,22,26)(H3,19,21,24,25).
What are the key properties of N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide?
N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 389.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(N'-hexylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 139694724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).