6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate

C24H33N5O5S2 — CID 143592962

IUPAC6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate
SMILESCN(C(=O)CCCCCNS(N)(O)O)c1nc(-c2ccccc2)cs1.NC(=O)OCc1ccccc1
InChIInChI=1S/C16H24N4O3S2.C8H9NO2/c1-20(15(21)10-6-3-7-11-18-25(17,22)23)16-19-14(12-24-16)13-8-4-2-5-9-13;9-8(10)11-6-7-4-2-1-3-5-7/h2,4-5,8-9,12,18,22-23H,3,6-7,10-11,17H2,1H3;1-5H,6H2,(H2,9,10)
InChIKeyNASJPOCBIBSWNT-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.74
Rot. Bonds11

About 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate

6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate (PubChem CID 143592962) has the molecular formula C24H33N5O5S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate.

Molecular Properties

Compound Name6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate
PubChem CID143592962
Molecular FormulaC24H33N5O5S2
Molecular Weight535.69 g/mol
Exact Mass535.19
IUPAC Name6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate
SMILESCN(C(=O)CCCCCNS(N)(O)O)c1nc(-c2ccccc2)cs1.NC(=O)OCc1ccccc1
InChIInChI=1S/C16H24N4O3S2.C8H9NO2/c1-20(15(21)10-6-3-7-11-18-25(17,22)23)16-19-14(12-24-16)13-8-4-2-5-9-13;9-8(10)11-6-7-4-2-1-3-5-7/h2,4-5,8-9,12,18,22-23H,3,6-7,10-11,17H2,1H3;1-5H,6H2,(H2,9,10)
InChIKeyNASJPOCBIBSWNT-UHFFFAOYSA-N
XLogP4.74
TPSA164.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate
CID 163269987
6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-quinolin-3-ylhexanamide;benzyl carbamate
CID 143592927
benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47062372
(2R)-4-amino-4-hydroxyimino-N,2-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 173467340
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 861587
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
benzyl carbamate;heptahydrochloride
CID 141351835
3-chloro-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175846
benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73046360
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
CID 68883515

Frequently Asked Questions

What is the IUPAC name of 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate?
The IUPAC name of 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate (CID 143592962) is 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate.
What is the SMILES notation for 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate?
The canonical SMILES for 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate is CN(C(=O)CCCCCNS(N)(O)O)c1nc(-c2ccccc2)cs1.NC(=O)OCc1ccccc1.
What is the InChIKey of 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate?
The InChIKey is NASJPOCBIBSWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2.C8H9NO2/c1-20(15(21)10-6-3-7-11-18-25(17,22)23)16-19-14(12-24-16)13-8-4-2-5-9-13;9-8(10)11-6-7-4-2-1-3-5-7/h2,4-5,8-9,12,18,22-23H,3,6-7,10-11,17H2,1H3;1-5H,6H2,(H2,9,10).
What are the key properties of 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate?
6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate has a molecular weight of 535.69 g/mol, XLogP of 4.74, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate is sourced from PubChem (CID 143592962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).