benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate

C21H25N5O4S2 — CID 25217286

IUPACbenzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccncc2)n1
InChIInChI=1S/C21H25N5O4S2/c22-32(28,29)24-11-5-4-8-18(26-21(27)30-14-16-6-2-1-3-7-16)19-15-31-20(25-19)17-9-12-23-13-10-17/h1-3,6-7,9-10,12-13,15,18,24H,4-5,8,11,14H2,(H,26,27)(H2,22,28,29)/t18-/m0/s1
InChIKeyLSDCILSDFCOPDS-SFHVURJKSA-N
MW475.60 g/mol
LogP3.14
Rot. Bonds11

About benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 25217286) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
PubChem CID25217286
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Namebenzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccncc2)n1
InChIInChI=1S/C21H25N5O4S2/c22-32(28,29)24-11-5-4-8-18(26-21(27)30-14-16-6-2-1-3-7-16)19-15-31-20(25-19)17-9-12-23-13-10-17/h1-3,6-7,9-10,12-13,15,18,24H,4-5,8,11,14H2,(H,26,27)(H2,22,28,29)/t18-/m0/s1
InChIKeyLSDCILSDFCOPDS-SFHVURJKSA-N
XLogP3.14
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432825
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
benzyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 59028888
benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate
CID 143593013
benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 71148025
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398
benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
CID 143593021
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028941
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59029044

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate (CID 25217286) is benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccncc2)n1.
What is the InChIKey of benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is LSDCILSDFCOPDS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c22-32(28,29)24-11-5-4-8-18(26-21(27)30-14-16-6-2-1-3-7-16)19-15-31-20(25-19)17-9-12-23-13-10-17/h1-3,6-7,9-10,12-13,15,18,24H,4-5,8,11,14H2,(H,26,27)(H2,22,28,29)/t18-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 475.60 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 25217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).