1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C19H30N4OS — CID 70718609

IUPAC1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCC2(CCC1=O)CN(Cc1nc3c(s1)CCCC3)CCN2C
InChIInChI=1S/C19H30N4OS/c1-21-10-9-19(8-7-18(21)24)14-23(12-11-22(19)2)13-17-20-15-5-3-4-6-16(15)25-17/h3-14H2,1-2H3
InChIKeyNJGOVOLQRBLQRI-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.15
Rot. Bonds2

About 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70718609) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70718609
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCC2(CCC1=O)CN(Cc1nc3c(s1)CCCC3)CCN2C
InChIInChI=1S/C19H30N4OS/c1-21-10-9-19(8-7-18(21)24)14-23(12-11-22(19)2)13-17-20-15-5-3-4-6-16(15)25-17/h3-14H2,1-2H3
InChIKeyNJGOVOLQRBLQRI-UHFFFAOYSA-N
XLogP2.15
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70718609) is 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCC2(CCC1=O)CN(Cc1nc3c(s1)CCCC3)CCN2C.
What is the InChIKey of 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is NJGOVOLQRBLQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-21-10-9-19(8-7-18(21)24)14-23(12-11-22(19)2)13-17-20-15-5-3-4-6-16(15)25-17/h3-14H2,1-2H3.
What are the key properties of 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 362.54 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70718609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).