2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide

C18H23N5O4S — CID 173156105

IUPAC2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(NC(=O)CCCCCNC(=O)NOCc2ccccc2)n1
InChIInChI=1S/C18H23N5O4S/c19-16(25)14-12-28-18(21-14)22-15(24)9-5-2-6-10-20-17(26)23-27-11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H2,19,25)(H2,20,23,26)(H,21,22,24)
InChIKeyXIJVGNOCDLFVLH-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.17
Rot. Bonds11

About 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide

2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide (PubChem CID 173156105) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide
PubChem CID173156105
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(NC(=O)CCCCCNC(=O)NOCc2ccccc2)n1
InChIInChI=1S/C18H23N5O4S/c19-16(25)14-12-28-18(21-14)22-15(24)9-5-2-6-10-20-17(26)23-27-11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H2,19,25)(H2,20,23,26)(H,21,22,24)
InChIKeyXIJVGNOCDLFVLH-UHFFFAOYSA-N
XLogP2.17
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 16915429
benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
CID 60510936
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
CID 10675432
7-amino-N-phenylmethoxyheptanamide
CID 59535540
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
N-(4-methyl-1,3-thiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134838
N-[6-oxo-6-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]hexyl]benzamide
CID 108742103
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide (CID 173156105) is 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide is NC(=O)c1csc(NC(=O)CCCCCNC(=O)NOCc2ccccc2)n1.
What is the InChIKey of 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide?
The InChIKey is XIJVGNOCDLFVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c19-16(25)14-12-28-18(21-14)22-15(24)9-5-2-6-10-20-17(26)23-27-11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H2,19,25)(H2,20,23,26)(H,21,22,24).
What are the key properties of 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide?
2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 173156105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).