(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide

C16H29N3O3S — CID 125227107

IUPAC(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2[C@H](CC1)S(=O)(=O)CCN2CC1CC1
InChIInChI=1S/C16H29N3O3S/c1-12(2)17-16(20)18-7-5-14-15(6-8-18)23(21,22)10-9-19(14)11-13-3-4-13/h12-15H,3-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
InChIKeyHDVTVTQBGZRVSI-CABCVRRESA-N
MW343.49 g/mol
LogP1.08
Rot. Bonds3

About (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide

(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide (PubChem CID 125227107) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide.

Molecular Properties

Compound Name(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide
PubChem CID125227107
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2[C@H](CC1)S(=O)(=O)CCN2CC1CC1
InChIInChI=1S/C16H29N3O3S/c1-12(2)17-16(20)18-7-5-14-15(6-8-18)23(21,22)10-9-19(14)11-13-3-4-13/h12-15H,3-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
InChIKeyHDVTVTQBGZRVSI-CABCVRRESA-N
XLogP1.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide?
The IUPAC name of (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide (CID 125227107) is (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide.
What is the SMILES notation for (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide?
The canonical SMILES for (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide is CC(C)NC(=O)N1CC[C@@H]2[C@H](CC1)S(=O)(=O)CCN2CC1CC1.
What is the InChIKey of (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide?
The InChIKey is HDVTVTQBGZRVSI-CABCVRRESA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-12(2)17-16(20)18-7-5-14-15(6-8-18)23(21,22)10-9-19(14)11-13-3-4-13/h12-15H,3-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1.
What are the key properties of (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide?
(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide has a molecular weight of 343.49 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide is sourced from PubChem (CID 125227107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).