(2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide

C13H22N4O2S — CID 124874607

IUPAC(2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCc1ncc(CN(C)C(=O)[C@@H](NC(N)=O)C(C)(C)C)s1
InChIInChI=1S/C13H22N4O2S/c1-8-15-6-9(20-8)7-17(5)11(18)10(13(2,3)4)16-12(14)19/h6,10H,7H2,1-5H3,(H3,14,16,19)/t10-/m1/s1
InChIKeyDPASZUPEXWPOKX-SNVBAGLBSA-N
MW298.41 g/mol
LogP1.49
Rot. Bonds4

About (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide

(2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide (PubChem CID 124874607) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
PubChem CID124874607
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCc1ncc(CN(C)C(=O)[C@@H](NC(N)=O)C(C)(C)C)s1
InChIInChI=1S/C13H22N4O2S/c1-8-15-6-9(20-8)7-17(5)11(18)10(13(2,3)4)16-12(14)19/h6,10H,7H2,1-5H3,(H3,14,16,19)/t10-/m1/s1
InChIKeyDPASZUPEXWPOKX-SNVBAGLBSA-N
XLogP1.49
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide (CID 124874607) is (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide is Cc1ncc(CN(C)C(=O)[C@@H](NC(N)=O)C(C)(C)C)s1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The InChIKey is DPASZUPEXWPOKX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-8-15-6-9(20-8)7-17(5)11(18)10(13(2,3)4)16-12(14)19/h6,10H,7H2,1-5H3,(H3,14,16,19)/t10-/m1/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide?
(2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide has a molecular weight of 298.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 124874607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).