(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H29N3O2S — CID 97204101

IUPAC(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)c1cc3c(s1)CCCC3)CCN2C
InChIInChI=1S/C20H29N3O2S/c1-21-10-9-20(8-7-18(21)24)14-23(12-11-22(20)2)19(25)17-13-15-5-3-4-6-16(15)26-17/h13H,3-12,14H2,1-2H3/t20-/m0/s1
InChIKeyOIJZFYYTMQVFMN-FQEVSTJZSA-N
MW375.54 g/mol
LogP2.40
Rot. Bonds1

About (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97204101) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97204101
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)c1cc3c(s1)CCCC3)CCN2C
InChIInChI=1S/C20H29N3O2S/c1-21-10-9-20(8-7-18(21)24)14-23(12-11-22(20)2)19(25)17-13-15-5-3-4-6-16(15)26-17/h13H,3-12,14H2,1-2H3/t20-/m0/s1
InChIKeyOIJZFYYTMQVFMN-FQEVSTJZSA-N
XLogP2.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Related Compounds

3-methyl-7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56884639
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745626
1,10-dimethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72914414
4-(5-chloropyridine-3-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72890290
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80703397
(4-hydroxy-4-methylpiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 80707284
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890
4-(5-ethoxyfuran-2-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72850908
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
(6R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97201812
(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97272056

Frequently Asked Questions

What is the IUPAC name of (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97204101) is (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CC[C@@]2(CCC1=O)CN(C(=O)c1cc3c(s1)CCCC3)CCN2C.
What is the InChIKey of (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is OIJZFYYTMQVFMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-21-10-9-20(8-7-18(21)24)14-23(12-11-22(20)2)19(25)17-13-15-5-3-4-6-16(15)26-17/h13H,3-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 375.54 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97204101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).