3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate

C17H21ClN4O3S — CID 168581999

IUPAC3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate
SMILESCC(C)CCOC(=O)NNC(=O)c1ccccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H21ClN4O3S/c1-11(2)7-8-25-17(24)22-21-15(23)13-5-3-4-6-14(13)19-9-12-10-20-16(18)26-12/h3-6,10-11,19H,7-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyMXOSYQGGEHTURE-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.83
Rot. Bonds7

About 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate

3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate (PubChem CID 168581999) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate
PubChem CID168581999
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate
SMILESCC(C)CCOC(=O)NNC(=O)c1ccccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H21ClN4O3S/c1-11(2)7-8-25-17(24)22-21-15(23)13-5-3-4-6-14(13)19-9-12-10-20-16(18)26-12/h3-6,10-11,19H,7-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyMXOSYQGGEHTURE-UHFFFAOYSA-N
XLogP3.83
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate?
The IUPAC name of 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate (CID 168581999) is 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate.
What is the SMILES notation for 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate?
The canonical SMILES for 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate is CC(C)CCOC(=O)NNC(=O)c1ccccc1NCc1cnc(Cl)s1.
What is the InChIKey of 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate?
The InChIKey is MXOSYQGGEHTURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-11(2)7-8-25-17(24)22-21-15(23)13-5-3-4-6-14(13)19-9-12-10-20-16(18)26-12/h3-6,10-11,19H,7-9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate?
3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate has a molecular weight of 396.90 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate is sourced from PubChem (CID 168581999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).