(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide

C15H22N2OS — CID 129329847

IUPAC(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1nc2c(s1)CCC[C@@H]2CNC(=O)[C@H]1CC1(C)C
InChIInChI=1S/C15H22N2OS/c1-9-17-13-10(5-4-6-12(13)19-9)8-16-14(18)11-7-15(11,2)3/h10-11H,4-8H2,1-3H3,(H,16,18)/t10-,11-/m1/s1
InChIKeyGURZRTSKEYCKGP-GHMZBOCLSA-N
MW278.42 g/mol
LogP3.03
Rot. Bonds3

About (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide

(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 129329847) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
PubChem CID129329847
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1nc2c(s1)CCC[C@@H]2CNC(=O)[C@H]1CC1(C)C
InChIInChI=1S/C15H22N2OS/c1-9-17-13-10(5-4-6-12(13)19-9)8-16-14(18)11-7-15(11,2)3/h10-11H,4-8H2,1-3H3,(H,16,18)/t10-,11-/m1/s1
InChIKeyGURZRTSKEYCKGP-GHMZBOCLSA-N
XLogP3.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
CID 128998944
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335126
1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335887
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 129001174
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
CID 129336298
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335768
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335769
6-ethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 166206052
1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129328842
3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide
CID 129329879
methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 166224289
2-(4-methyl-2-oxo-1-pyridinyl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 166224288

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide (CID 129329847) is (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide is Cc1nc2c(s1)CCC[C@@H]2CNC(=O)[C@H]1CC1(C)C.
What is the InChIKey of (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is GURZRTSKEYCKGP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-9-17-13-10(5-4-6-12(13)19-9)8-16-14(18)11-7-15(11,2)3/h10-11H,4-8H2,1-3H3,(H,16,18)/t10-,11-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide?
(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 278.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129329847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).