(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione

C24H37N5O3S — CID 110063373

IUPAC(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1scnc1C)CC3
InChIInChI=1S/C24H37N5O3S/c1-17-21(33-16-26-17)15-28-11-8-24(9-12-28)7-4-3-5-19-14-29(18(2)30)10-6-20(19)27-22(31)13-25-23(24)32/h16,19-20H,3-15H2,1-2H3,(H,25,32)(H,27,31)/t19-,20+/m0/s1
InChIKeyXKCSAGBFRYWIKC-VQTJNVASSA-N
MW475.66 g/mol
LogP2.08
Rot. Bonds2

About (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione

(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (PubChem CID 110063373) has the molecular formula C24H37N5O3S and a molecular weight of 475.66 g/mol. Its IUPAC name is (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
PubChem CID110063373
Molecular FormulaC24H37N5O3S
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC Name(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1scnc1C)CC3
InChIInChI=1S/C24H37N5O3S/c1-17-21(33-16-26-17)15-28-11-8-24(9-12-28)7-4-3-5-19-14-29(18(2)30)10-6-20(19)27-22(31)13-25-23(24)32/h16,19-20H,3-15H2,1-2H3,(H,25,32)(H,27,31)/t19-,20+/m0/s1
InChIKeyXKCSAGBFRYWIKC-VQTJNVASSA-N
XLogP2.08
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione 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

(1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 133072654
(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 110063379
(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 110063331
(1R,9E,12S)-1'-acetyl-14-[(3-methylimidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 110063328
4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 171682245
1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 155987928
(3,3-difluoroazetidin-1-yl)-[(5R,9R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 125220060
(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 155987332
4-methyl-5-(piperazin-1-ylmethyl)-1,3-thiazole
CID 62487816
(2S,3aR,7aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124802821
1-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]ethanol
CID 53193301
5-(7,11-diazaspiro[5.6]dodecan-11-ylmethyl)-4-methyl-1,3-thiazole
CID 64950198

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (CID 110063373) is (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.
What is the SMILES notation for (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1scnc1C)CC3.
What is the InChIKey of (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The InChIKey is XKCSAGBFRYWIKC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-17-21(33-16-26-17)15-28-11-8-24(9-12-28)7-4-3-5-19-14-29(18(2)30)10-6-20(19)27-22(31)13-25-23(24)32/h16,19-20H,3-15H2,1-2H3,(H,25,32)(H,27,31)/t19-,20+/m0/s1.
What are the key properties of (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione has a molecular weight of 475.66 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 110063373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).