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

C14H19N7OS — CID 139694726

IUPACN-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
SMILESCCC/N=C(\N)Nc1nc(-c2nccc(CNC(C)=O)n2)cs1
InChIInChI=1S/C14H19N7OS/c1-3-5-17-13(15)21-14-20-11(8-23-14)12-16-6-4-10(19-12)7-18-9(2)22/h4,6,8H,3,5,7H2,1-2H3,(H,18,22)(H3,15,17,20,21)
InChIKeyFKFVSOPHOITVGK-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.37
Rot. Bonds6

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

N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 139694726) has the molecular formula C14H19N7OS and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
PubChem CID139694726
Molecular FormulaC14H19N7OS
Molecular Weight333.42 g/mol
Exact Mass333.14
IUPAC NameN-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
SMILESCCC/N=C(\N)Nc1nc(-c2nccc(CNC(C)=O)n2)cs1
InChIInChI=1S/C14H19N7OS/c1-3-5-17-13(15)21-14-20-11(8-23-14)12-16-6-4-10(19-12)7-18-9(2)22/h4,6,8H,3,5,7H2,1-2H3,(H,18,22)(H3,15,17,20,21)
InChIKeyFKFVSOPHOITVGK-UHFFFAOYSA-N
XLogP1.37
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide (CID 139694726) is N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide is CCC/N=C(\N)Nc1nc(-c2nccc(CNC(C)=O)n2)cs1.
What is the InChIKey of N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is FKFVSOPHOITVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7OS/c1-3-5-17-13(15)21-14-20-11(8-23-14)12-16-6-4-10(19-12)7-18-9(2)22/h4,6,8H,3,5,7H2,1-2H3,(H,18,22)(H3,15,17,20,21).
What are the key properties of N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 333.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(N'-propylcarbamimidoyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 139694726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).