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

C18H31N5OS — CID 46887115

IUPAC(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@H](C)C1CCCCC1
InChIInChI=1S/C18H31N5OS/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/h12,14H,3-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
InChIKeyWWEBJYNVUIMDCZ-LBPRGKRZSA-N
MW365.55 g/mol
LogP3.00
Rot. Bonds7

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

(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide (PubChem CID 46887115) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide.

Molecular Properties

Compound Name(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
PubChem CID46887115
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@H](C)C1CCCCC1
InChIInChI=1S/C18H31N5OS/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/h12,14H,3-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
InChIKeyWWEBJYNVUIMDCZ-LBPRGKRZSA-N
XLogP3.00
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.00
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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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-cyclohexylbutanamide?
The IUPAC name of (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide (CID 46887115) is (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide.
What is the SMILES notation for (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide?
The canonical SMILES for (3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide 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-cyclohexylbutanamide?
The InChIKey is WWEBJYNVUIMDCZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H31N5OS/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/h12,14H,3-11H2,1-2H3,(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-cyclohexylbutanamide?
(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide has a molecular weight of 365.55 g/mol, XLogP of 3.00, 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-cyclohexylbutanamide is sourced from PubChem (CID 46887115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).