4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C14H17N3O3S — CID 82897875

IUPAC4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)C2CSCCN2)c2ccccc2O1
InChIInChI=1S/C14H17N3O3S/c15-13(18)12-7-17(10-3-1-2-4-11(10)20-12)14(19)9-8-21-6-5-16-9/h1-4,9,12,16H,5-8H2,(H2,15,18)
InChIKeyDTGCURSTVBVXKE-UHFFFAOYSA-N
MW307.38 g/mol
LogP-0.03
Rot. Bonds2

About 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 82897875) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID82897875
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)C2CSCCN2)c2ccccc2O1
InChIInChI=1S/C14H17N3O3S/c15-13(18)12-7-17(10-3-1-2-4-11(10)20-12)14(19)9-8-21-6-5-16-9/h1-4,9,12,16H,5-8H2,(H2,15,18)
InChIKeyDTGCURSTVBVXKE-UHFFFAOYSA-N
XLogP-0.03
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 81133693
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
4-(pyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164614304
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
(3R)-thiomorpholine-3-carboxamide
CID 41097978
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134

Frequently Asked Questions

What is the IUPAC name of 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 82897875) is 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(C(=O)C2CSCCN2)c2ccccc2O1.
What is the InChIKey of 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DTGCURSTVBVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-13(18)12-7-17(10-3-1-2-4-11(10)20-12)14(19)9-8-21-6-5-16-9/h1-4,9,12,16H,5-8H2,(H2,15,18).
What are the key properties of 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 307.38 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 82897875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).