[(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid

C24H25N5O3S — CID 57209349

IUPAC[(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N[C@H](C#N)Cc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-16(2)9-11-29(24(31)32)23(30)27-20(13-25)12-17-5-7-18(8-6-17)21-15-33-22(28-21)19-4-3-10-26-14-19/h3-8,10,14-16,20H,9,11-12H2,1-2H3,(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyHOMAXQVEQRCORZ-FQEVSTJZSA-N
MW463.56 g/mol
LogP5.04
Rot. Bonds8

About [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid

[(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid (PubChem CID 57209349) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid
PubChem CID57209349
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name[(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(C(=O)O)C(=O)N[C@H](C#N)Cc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-16(2)9-11-29(24(31)32)23(30)27-20(13-25)12-17-5-7-18(8-6-17)21-15-33-22(28-21)19-4-3-10-26-14-19/h3-8,10,14-16,20H,9,11-12H2,1-2H3,(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyHOMAXQVEQRCORZ-FQEVSTJZSA-N
XLogP5.04
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid?
The IUPAC name of [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid (CID 57209349) is [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid.
What is the SMILES notation for [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid?
The canonical SMILES for [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid is CC(C)CCN(C(=O)O)C(=O)N[C@H](C#N)Cc1ccc(-c2csc(-c3cccnc3)n2)cc1.
What is the InChIKey of [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid?
The InChIKey is HOMAXQVEQRCORZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16(2)9-11-29(24(31)32)23(30)27-20(13-25)12-17-5-7-18(8-6-17)21-15-33-22(28-21)19-4-3-10-26-14-19/h3-8,10,14-16,20H,9,11-12H2,1-2H3,(H,27,30)(H,31,32)/t20-/m0/s1.
What are the key properties of [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid?
[(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid has a molecular weight of 463.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]ethyl]carbamoyl-(3-methylbutyl)carbamic acid is sourced from PubChem (CID 57209349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).