1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C18H22N4O2S2 — CID 97495850

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCNC(=O)C23CCN(C(=O)c2ccsc2)CC3)cs1
InChIInChI=1S/C18H22N4O2S2/c1-13-20-15(12-26-13)10-22-8-5-19-17(24)18(22)3-6-21(7-4-18)16(23)14-2-9-25-11-14/h2,9,11-12H,3-8,10H2,1H3,(H,19,24)
InChIKeyPHSAEFNFLYKAKH-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.12
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495850) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495850
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nc(CN2CCNC(=O)C23CCN(C(=O)c2ccsc2)CC3)cs1
InChIInChI=1S/C18H22N4O2S2/c1-13-20-15(12-26-13)10-22-8-5-19-17(24)18(22)3-6-21(7-4-18)16(23)14-2-9-25-11-14/h2,9,11-12H,3-8,10H2,1H3,(H,19,24)
InChIKeyPHSAEFNFLYKAKH-UHFFFAOYSA-N
XLogP2.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[2-[2-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 53149509
N-(2-{2-[1-(Thiophene-3-carbonyl)piperidin-3-YL]-1,3-thiazol-4-YL}ethyl)cyclopropanecarboxamide
CID 71841720
2-methyl-N-(2-{2-[1-(3-thienylcarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl}ethyl)propanamide
CID 71841753
N-[2-[2-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841793
N-(2-{2-[1-(Thiophene-3-carbonyl)piperidin-4-YL]-1,3-thiazol-4-YL}ethyl)cyclopropanecarboxamide
CID 71841905
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155830466
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155846165
N-(2-{2-[1-(3-thienylcarbonyl)piperidin-4-yl]-1,3-thiazol-4-yl}ethyl)cyclobutanecarboxamide
CID 53149521
9-{[2-(2-Thienyl)-1,3-thiazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56751245
(4-(((4-Methylthiazol-2-yl)thio)methyl)piperidin-1-yl)(thiophen-3-yl)methanone
CID 71800795
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8343647
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8343648

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495850) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1nc(CN2CCNC(=O)C23CCN(C(=O)c2ccsc2)CC3)cs1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is PHSAEFNFLYKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-13-20-15(12-26-13)10-22-8-5-19-17(24)18(22)3-6-21(7-4-18)16(23)14-2-9-25-11-14/h2,9,11-12H,3-8,10H2,1H3,(H,19,24).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 390.53 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).