(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide

C18H25N5OS — CID 46887078

IUPAC(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
InChIKeyQFKNUCVKOWGNCX-LBPRGKRZSA-N
MW359.50 g/mol
LogP2.59
Rot. Bonds7

About (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide

(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide (PubChem CID 46887078) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
PubChem CID46887078
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
InChIKeyQFKNUCVKOWGNCX-LBPRGKRZSA-N
XLogP2.59
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Nvs-PI3-4
CID 23585510
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CID 809483
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CID 1245792
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2971098
N-(4-methylthiazol-2-yl)-2-phenylacetamide
CID 956653
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 2931573
N-(4-methyl-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 2915996
2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide
CID 16760027
N-[4-[2-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 21915171
N-(4,5-dimethyl-1,3-thiazol-2-yl)-15-methyltetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxamide
CID 23596330
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 44435492
n-[5-(4-Acetyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70690994

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide (CID 46887078) is (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@H](C)c1ccccc1.
What is the InChIKey of (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The InChIKey is QFKNUCVKOWGNCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1.
What are the key properties of (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide has a molecular weight of 359.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide is sourced from PubChem (CID 46887078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).