N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

C16H21N5OS — CID 166211033

IUPACN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESNc1nc2c(s1)C[C@@H](NC(=O)c1n[nH]c3c1CCCCC3)CC2
InChIInChI=1S/C16H21N5OS/c17-16-19-12-7-6-9(8-13(12)23-16)18-15(22)14-10-4-2-1-3-5-11(10)20-21-14/h9H,1-8H2,(H2,17,19)(H,18,22)(H,20,21)/t9-/m0/s1
InChIKeyULJYQHJYNBEDNR-VIFPVBQESA-N
MW331.45 g/mol
LogP2.00
Rot. Bonds2

About N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 166211033) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID166211033
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESNc1nc2c(s1)C[C@@H](NC(=O)c1n[nH]c3c1CCCCC3)CC2
InChIInChI=1S/C16H21N5OS/c17-16-19-12-7-6-9(8-13(12)23-16)18-15(22)14-10-4-2-1-3-5-11(10)20-21-14/h9H,1-8H2,(H2,17,19)(H,18,22)(H,20,21)/t9-/m0/s1
InChIKeyULJYQHJYNBEDNR-VIFPVBQESA-N
XLogP2.00
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 166211033) is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is Nc1nc2c(s1)C[C@@H](NC(=O)c1n[nH]c3c1CCCCC3)CC2.
What is the InChIKey of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is ULJYQHJYNBEDNR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21N5OS/c17-16-19-12-7-6-9(8-13(12)23-16)18-15(22)14-10-4-2-1-3-5-11(10)20-21-14/h9H,1-8H2,(H2,17,19)(H,18,22)(H,20,21)/t9-/m0/s1.
What are the key properties of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 331.45 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 166211033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).