[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone

C17H21N5O3S — CID 97440998

IUPAC[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C17H21N5O3S/c23-17(15-3-7-19-20-15)21-8-4-14-12-22(11-13-2-1-6-18-10-13)26(24,25)16(14)5-9-21/h1-3,6-7,10,14,16H,4-5,8-9,11-12H2,(H,19,20)/t14-,16-/m1/s1
InChIKeyVAVGEWNSFMOSKH-GDBMZVCRSA-N
MW375.45 g/mol
LogP0.87
Rot. Bonds3

About [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone

[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 97440998) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID97440998
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C17H21N5O3S/c23-17(15-3-7-19-20-15)21-8-4-14-12-22(11-13-2-1-6-18-10-13)26(24,25)16(14)5-9-21/h1-3,6-7,10,14,16H,4-5,8-9,11-12H2,(H,19,20)/t14-,16-/m1/s1
InChIKeyVAVGEWNSFMOSKH-GDBMZVCRSA-N
XLogP0.87
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone (CID 97440998) is [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is VAVGEWNSFMOSKH-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-17(15-3-7-19-20-15)21-8-4-14-12-22(11-13-2-1-6-18-10-13)26(24,25)16(14)5-9-21/h1-3,6-7,10,14,16H,4-5,8-9,11-12H2,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone?
[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 375.45 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 97440998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).