(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate

C19H20ClFN4O4S — CID 118413134

IUPAC(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
SMILESC[C@H]1C(N)=NC(C)(c2cc(NC(=O)Oc3ccc(Cl)cn3)ccc2F)CCS1(=O)=O
InChIInChI=1S/C19H20ClFN4O4S/c1-11-17(22)25-19(2,7-8-30(11,27)28)14-9-13(4-5-15(14)21)24-18(26)29-16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11-,19?/m0/s1
InChIKeyHTYBMZASIRKIDK-IFGYVTRGSA-N
MW454.91 g/mol
LogP3.26
Rot. Bonds3

About (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate

(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate (PubChem CID 118413134) has the molecular formula C19H20ClFN4O4S and a molecular weight of 454.91 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
PubChem CID118413134
Molecular FormulaC19H20ClFN4O4S
Molecular Weight454.91 g/mol
Exact Mass454.09
IUPAC Name(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
SMILESC[C@H]1C(N)=NC(C)(c2cc(NC(=O)Oc3ccc(Cl)cn3)ccc2F)CCS1(=O)=O
InChIInChI=1S/C19H20ClFN4O4S/c1-11-17(22)25-19(2,7-8-30(11,27)28)14-9-13(4-5-15(14)21)24-18(26)29-16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11-,19?/m0/s1
InChIKeyHTYBMZASIRKIDK-IFGYVTRGSA-N
XLogP3.26
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate with MolForge

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Related Compounds

(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
CID 118413136
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
(5-chloro-2-pyridinyl) N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]carbamate
CID 118035940
(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate
CID 118035956
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123976579
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
The IUPAC name of (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate (CID 118413134) is (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate.
What is the SMILES notation for (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
The canonical SMILES for (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate is C[C@H]1C(N)=NC(C)(c2cc(NC(=O)Oc3ccc(Cl)cn3)ccc2F)CCS1(=O)=O.
What is the InChIKey of (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
The InChIKey is HTYBMZASIRKIDK-IFGYVTRGSA-N. The full InChI is InChI=1S/C19H20ClFN4O4S/c1-11-17(22)25-19(2,7-8-30(11,27)28)14-9-13(4-5-15(14)21)24-18(26)29-16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11-,19?/m0/s1.
What are the key properties of (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate has a molecular weight of 454.91 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 118413134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).