N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C16H20N4OS — CID 95215940

IUPACN-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2c1CCC2)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H20N4OS/c1-9(16-18-12-6-2-3-8-13(12)22-16)17-15(21)14-10-5-4-7-11(10)19-20-14/h9H,2-8H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyCEQKYUPMPINXFG-VIFPVBQESA-N
MW316.43 g/mol
LogP2.72
Rot. Bonds3

About N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 95215940) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID95215940
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2c1CCC2)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H20N4OS/c1-9(16-18-12-6-2-3-8-13(12)22-16)17-15(21)14-10-5-4-7-11(10)19-20-14/h9H,2-8H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyCEQKYUPMPINXFG-VIFPVBQESA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 95215940) is N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1n[nH]c2c1CCC2)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is CEQKYUPMPINXFG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20N4OS/c1-9(16-18-12-6-2-3-8-13(12)22-16)17-15(21)14-10-5-4-7-11(10)19-20-14/h9H,2-8H2,1H3,(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 95215940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).