(1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C17H26N4OS — CID 129421691

IUPAC(1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NCCc1nc(C3CC3)cs1)CC2
InChIInChI=1S/C17H26N4OS/c1-20-13-4-5-14(20)10-21(9-7-13)17(22)18-8-6-16-19-15(11-23-16)12-2-3-12/h11-14H,2-10H2,1H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyBMSLXLJLPGORMX-KBPBESRZSA-N
MW334.49 g/mol
LogP2.44
Rot. Bonds4

About (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 129421691) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID129421691
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NCCc1nc(C3CC3)cs1)CC2
InChIInChI=1S/C17H26N4OS/c1-20-13-4-5-14(20)10-21(9-7-13)17(22)18-8-6-16-19-15(11-23-16)12-2-3-12/h11-14H,2-10H2,1H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyBMSLXLJLPGORMX-KBPBESRZSA-N
XLogP2.44
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125511
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
CID 79165647
N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 120704485
3-amino-N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119886645
(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124776899
(3R)-4-[(2R)-2-hydroxypropyl]-3-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboxamide
CID 97334592
5-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pentan-2-amine
CID 116968277
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122004458
N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-(1,1-dioxothian-3-yl)acetamide
CID 138994800

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 129421691) is (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1[C@H]2CC[C@H]1CN(C(=O)NCCc1nc(C3CC3)cs1)CC2.
What is the InChIKey of (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is BMSLXLJLPGORMX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-20-13-4-5-14(20)10-21(9-7-13)17(22)18-8-6-16-19-15(11-23-16)12-2-3-12/h11-14H,2-10H2,1H3,(H,18,22)/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 129421691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).